3-fluoroadamantane-1-carboxylic acid

• ChemBase ID: 239306
• Molecular Formular: C11H15FO2
• Molecular Mass: 198.2340032
• Monoisotopic Mass: 198.10560794
• SMILES: C12(C(=O)O)CC3(CC(C2)CC(C1)C3)F
• Canonical SMILES: OC(=O)C12CC3CC(C1)CC(C2)(C3)F
• InChI: InChI=1S/C11H15FO2/c12-11-4-7-1-8(5-11)3-10(2-7,6-11)9(13)14/h7-8H,1-6H2,(H,13,14)
• InChIKey: SJULXDNAWKQQEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoroadamantane-1-carboxylic acid
• IUPAC Traditional name: 3-fluoroadamantane-1-carboxylic acid
• Synonyms: 3-fluoroadamantane-1-carboxylic acid

Database IDs

• PubChem SID: 164295216
• PubChem CID: 13431

CALCULATED PROPERTIES

• Acid pKa: 4.5708685
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.9792829
• LogD (pH = 7.4): -0.7951602
• Log P: 1.9556608
• Molar Refractivity: 48.3783 cm^3
• Polarizability: 19.087763 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 109 - 111°C
• Hydrophobicity(logP): 2.008

Product Information

• Purity: 95%